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547757-23-3 molecular structure
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N-(2-aminoethyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4-amine hydrochloride

ChemBase ID: 154417
Molecular Formular: C14H18ClN5
Molecular Mass: 291.77922
Monoisotopic Mass: 291.12507328
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)n1c(cnc1c(n2)NCCN)C.Cl
Canonical SMILES:
NCCNc1nc2ccc(cc2n2c1ncc2C)C.Cl
InChI:
InChI=1S/C14H17N5.ClH/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15;/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18);1H
InChIKey:
MIDKPVLYXNLFGZ-UHFFFAOYSA-N

Cite this record

CBID:154417 http://www.chembase.cn/molecule-154417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4-amine hydrochloride
IUPAC Traditional name
N-(2-aminoethyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4-amine hydrochloride
Synonyms
N-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine hydrochloride
BMS-345541
CAS Number
547757-23-3
MDL Number
MFCD07784499
PubChem SID
24724429
162248556
PubChem CID
9926054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B9935 external link Add to cart Please log in.
Data Source Data ID
PubChem 9926054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.475836  H Acceptors
H Donor LogD (pH = 5.5) -2.1465282 
LogD (pH = 7.4) -1.2272254  Log P 0.9298398 
Molar Refractivity 78.3832 cm3 Polarizability 29.789873 Å3
Polar Surface Area 68.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble18 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H17N5 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B9935 external link
Biochem/physiol Actions
BMS-345541 is an IKB kinase (IKK) allosteric site inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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